GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-63-t3ob/3w-tbuxphos-63-t3ob-opt 3w-tbuxphos-63-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3573
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2311.29612208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4230 6.5770 1.4127 8.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.1381 -322.3092 -289.1899 -15.4023 -0.6607 -0.5485

JOB |

Energies

Energy Value Units
SCF Done: -2311.29612208 Eh
Zero-point correction 0.850328 Eh
Thermal correction to Energy 0.902910 Eh
Thermal correction to Enthalpy 0.903854 Eh
Thermal correction to Gibbs Free Energy 0.768177 Eh
Sum of electronic and zero-point Energies -2310.445794 Eh
Sum of electronic and thermal Energies -2310.393212 Eh
Sum of electronic and thermal Enthalpies -2310.392268 Eh
Sum of electronic and thermal Free Energies -2310.527945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4230 6.5770 1.4127 8.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.1381 -322.3093 -289.1899 -15.4023 -0.6608 -0.5485

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